1-(3-methylphenyl)indole-5-carboxylic acid;1-[4-(trifluoromethoxy)phenyl]indole-5-carboxylic acid

C32H23F3N2O5 — CID 91383066

IUPAC1-(3-methylphenyl)indole-5-carboxylic acid;1-[4-(trifluoromethoxy)phenyl]indole-5-carboxylic acid
SMILESCc1cccc(-n2ccc3cc(C(=O)O)ccc32)c1.O=C(O)c1ccc2c(ccn2-c2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C16H10F3NO3.C16H13NO2/c17-16(18,19)23-13-4-2-12(3-5-13)20-8-7-10-9-11(15(21)22)1-6-14(10)20;1-11-3-2-4-14(9-11)17-8-7-12-10-13(16(18)19)5-6-15(12)17/h1-9H,(H,21,22);2-10H,1H3,(H,18,19)
InChIKeyLYCAPVKMRFFYPU-UHFFFAOYSA-N
MW572.54 g/mol
LogP7.86
Rot. Bonds5

About 1-(3-methylphenyl)indole-5-carboxylic acid;1-[4-(trifluoromethoxy)phenyl]indole-5-carboxylic acid

1-(3-methylphenyl)indole-5-carboxylic acid;1-[4-(trifluoromethoxy)phenyl]indole-5-carboxylic acid (PubChem CID 91383066) has the molecular formula C32H23F3N2O5 and a molecular weight of 572.54 g/mol. Its IUPAC name is 1-(3-methylphenyl)indole-5-carboxylic acid;1-[4-(trifluoromethoxy)phenyl]indole-5-carboxylic acid.

Molecular Properties

Compound Name1-(3-methylphenyl)indole-5-carboxylic acid;1-[4-(trifluoromethoxy)phenyl]indole-5-carboxylic acid
PubChem CID91383066
Molecular FormulaC32H23F3N2O5
Molecular Weight572.54 g/mol
Exact Mass572.16
IUPAC Name1-(3-methylphenyl)indole-5-carboxylic acid;1-[4-(trifluoromethoxy)phenyl]indole-5-carboxylic acid
SMILESCc1cccc(-n2ccc3cc(C(=O)O)ccc32)c1.O=C(O)c1ccc2c(ccn2-c2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C16H10F3NO3.C16H13NO2/c17-16(18,19)23-13-4-2-12(3-5-13)20-8-7-10-9-11(15(21)22)1-6-14(10)20;1-11-3-2-4-14(9-11)17-8-7-12-10-13(16(18)19)5-6-15(12)17/h1-9H,(H,21,22);2-10H,1H3,(H,18,19)
InChIKeyLYCAPVKMRFFYPU-UHFFFAOYSA-N
XLogP7.86
TPSA93.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.54
LogP ≤ 57.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Tiplasinin
CID 6450819
4-(1-Benzhydryl-5-methyl-1H-indol-3-ylmethyl)-3-methoxy-benzoic acid
CID 18373357
3-[[6-[3-[(3-Carboxyphenyl)methoxy]phenyl]indol-1-yl]methyl]benzoic acid
CID 53345607
3-[[6-[1-[(4-Methoxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 53345708
3-[[6-[1-[(3-Methoxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 90682147
3-{4-[1-(2-ethoxyethyl)-5-methoxy-1H-indol-3-yl]piperidin-1-ylmethyl}benzoic acid
CID 11373970
3-((5-methoxy-1-methyl-1H-indol-3-yl)methylene)-2-oxoindoline-5-carboxylic acid
CID 44336147
1-[3-[4-(4-Fluorophenyl)phenoxy]-2-oxopropyl]indole-5-carboxylic acid
CID 46868067
1-[3-[4-(3-Fluorophenyl)phenoxy]-2-oxopropyl]indole-5-carboxylic acid
CID 46868068
1-[3-[4-(4-Methoxyphenyl)phenoxy]-2-oxopropyl]indole-5-carboxylic acid
CID 46868200
1-[3-(2-Fluoro-4-phenylphenoxy)-2-oxopropyl]indole-5-carboxylic acid
CID 46868201
1-[2-Oxo-3-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propyl]indole-5-carboxylic acid
CID 46868489

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)indole-5-carboxylic acid;1-[4-(trifluoromethoxy)phenyl]indole-5-carboxylic acid?
The IUPAC name of 1-(3-methylphenyl)indole-5-carboxylic acid;1-[4-(trifluoromethoxy)phenyl]indole-5-carboxylic acid (CID 91383066) is 1-(3-methylphenyl)indole-5-carboxylic acid;1-[4-(trifluoromethoxy)phenyl]indole-5-carboxylic acid.
What is the SMILES notation for 1-(3-methylphenyl)indole-5-carboxylic acid;1-[4-(trifluoromethoxy)phenyl]indole-5-carboxylic acid?
The canonical SMILES for 1-(3-methylphenyl)indole-5-carboxylic acid;1-[4-(trifluoromethoxy)phenyl]indole-5-carboxylic acid is Cc1cccc(-n2ccc3cc(C(=O)O)ccc32)c1.O=C(O)c1ccc2c(ccn2-c2ccc(OC(F)(F)F)cc2)c1.
What is the InChIKey of 1-(3-methylphenyl)indole-5-carboxylic acid;1-[4-(trifluoromethoxy)phenyl]indole-5-carboxylic acid?
The InChIKey is LYCAPVKMRFFYPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3NO3.C16H13NO2/c17-16(18,19)23-13-4-2-12(3-5-13)20-8-7-10-9-11(15(21)22)1-6-14(10)20;1-11-3-2-4-14(9-11)17-8-7-12-10-13(16(18)19)5-6-15(12)17/h1-9H,(H,21,22);2-10H,1H3,(H,18,19).
What are the key properties of 1-(3-methylphenyl)indole-5-carboxylic acid;1-[4-(trifluoromethoxy)phenyl]indole-5-carboxylic acid?
1-(3-methylphenyl)indole-5-carboxylic acid;1-[4-(trifluoromethoxy)phenyl]indole-5-carboxylic acid has a molecular weight of 572.54 g/mol, XLogP of 7.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)indole-5-carboxylic acid;1-[4-(trifluoromethoxy)phenyl]indole-5-carboxylic acid is sourced from PubChem (CID 91383066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).